4-(4-bromobut-1-ynyl)-2,3,5,6-tetrafluorobenzoic acid

C11H5BrF4O2 — CID 170467010

IUPAC4-(4-bromobut-1-ynyl)-2,3,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(C#CCCBr)c(F)c1F
InChIInChI=1S/C11H5BrF4O2/c12-4-2-1-3-5-7(13)9(15)6(11(17)18)10(16)8(5)14/h2,4H2,(H,17,18)
InChIKeyGGGYETMPZSKWSY-UHFFFAOYSA-N
MW325.06 g/mol
LogP3.08
Rot. Bonds2

About 4-(4-bromobut-1-ynyl)-2,3,5,6-tetrafluorobenzoic acid

4-(4-bromobut-1-ynyl)-2,3,5,6-tetrafluorobenzoic acid (PubChem CID 170467010) has the molecular formula C11H5BrF4O2 and a molecular weight of 325.06 g/mol. Its IUPAC name is 4-(4-bromobut-1-ynyl)-2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name4-(4-bromobut-1-ynyl)-2,3,5,6-tetrafluorobenzoic acid
PubChem CID170467010
Molecular FormulaC11H5BrF4O2
Molecular Weight325.06 g/mol
Exact Mass323.94
IUPAC Name4-(4-bromobut-1-ynyl)-2,3,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(C#CCCBr)c(F)c1F
InChIInChI=1S/C11H5BrF4O2/c12-4-2-1-3-5-7(13)9(15)6(11(17)18)10(16)8(5)14/h2,4H2,(H,17,18)
InChIKeyGGGYETMPZSKWSY-UHFFFAOYSA-N
XLogP3.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.06
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(4-bromobut-1-ynyl)-2,3,5,6-tetrafluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobut-1-ynyl)-2,3,5,6-tetrafluorobenzoic acid?
The IUPAC name of 4-(4-bromobut-1-ynyl)-2,3,5,6-tetrafluorobenzoic acid (CID 170467010) is 4-(4-bromobut-1-ynyl)-2,3,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 4-(4-bromobut-1-ynyl)-2,3,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 4-(4-bromobut-1-ynyl)-2,3,5,6-tetrafluorobenzoic acid is O=C(O)c1c(F)c(F)c(C#CCCBr)c(F)c1F.
What is the InChIKey of 4-(4-bromobut-1-ynyl)-2,3,5,6-tetrafluorobenzoic acid?
The InChIKey is GGGYETMPZSKWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF4O2/c12-4-2-1-3-5-7(13)9(15)6(11(17)18)10(16)8(5)14/h2,4H2,(H,17,18).
What are the key properties of 4-(4-bromobut-1-ynyl)-2,3,5,6-tetrafluorobenzoic acid?
4-(4-bromobut-1-ynyl)-2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 325.06 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobut-1-ynyl)-2,3,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 170467010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).